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The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP…

Chemical Physics · Physics 2023-02-24 Soo Jung Lee , Amr H. Mahmoud , Markus A. Lill

Trajectory prediction plays a vital role in automotive radar systems, facilitating precise tracking and decision-making in autonomous driving. Generative adversarial networks with the ability to learn a distribution over future trajectories…

Computer Vision and Pattern Recognition · Computer Science 2023-11-07 Peiyuan Zhu , Fengxia Han , Hao Deng

Flocking refers to collective behavior of a large number of interacting entities, where the interactions between discrete individuals produce collective motion on the large scale. We employ an agent-based model to describe the microscopic…

Numerical Analysis · Mathematics 2020-12-23 Zhiping Mao , Zhen Li , George Em Karniadakis

This position paper argues that next-generation non-equilibrium-inspired generative models will provide the essential foundation for better modeling real-world complex dynamical systems. While many classical generative algorithms draw…

Computational Engineering, Finance, and Science · Computer Science 2025-05-27 Jiazhen Liu , Ruikun Li , Huandong Wang , Zihan Yu , Chang Liu , Jingtao Ding , Yong Li

The accurate estimation of free energy differences between two states is a long-standing challenge in molecular simulations. Traditional approaches generally rely on sampling multiple intermediate states to ensure sufficient overlap in…

Statistical Mechanics · Physics 2026-03-17 Maximilian Schebek , Jiajun He , Emil Hoffmann , Yuanqi Du , Frank Noé , Jutta Rogal

Free energy perturbation (FEP) was proposed by Zwanzig more than six decades ago as a method to estimate free energy differences, and has since inspired a huge body of related methods that use it as an integral building block. Being an…

In this paper, a simple case of Bayesian mechanics under the free energy principle is formulated in axiomatic terms. We argue that any dynamical system with constraints on its dynamics necessarily looks as though it is performing inference…

Mathematical Physics · Physics 2022-04-27 Dalton A R Sakthivadivel

Data assimilation plays a crucial role in numerical modeling, enabling the integration of real-world observations into mathematical models to enhance the accuracy and predictive capabilities of simulations. This approach is widely applied…

Numerical Analysis · Mathematics 2024-11-08 Alexander Lobbe , Dan Crisan , Oana Lang

The use of a hypothetical generative model was been suggested for causal analysis of observational data. The very assumption of a particular model is a commitment to a certain set of variables and therefore to a certain set of possible…

Artificial Intelligence · Computer Science 2023-06-09 Nimrod Megiddo

To analyze the evolutionary emergence of structural complexity in physical processes we introduce a general, but tractable, model of objects that interact to produce new objects. Since the objects--\emph{$epsilon$-machines}--have well…

Adaptation and Self-Organizing Systems · Physics 2007-05-23 James P. Crutchfield , Olof Gornerup

Mathematical models for systems of interacting agents using simple local rules have been proposed and shown to exhibit emergent swarming behavior. Most of these models are constructed by intuition or manual observations of real phenomena,…

Adaptation and Self-Organizing Systems · Physics 2015-06-04 Graciano Dieck Kattas , Xiao-ke Xu , Michael Small

We present a framework for fine-tuning flow-matching generative models to enforce physical constraints and solve inverse problems in scientific systems. Starting from a model trained on low-fidelity or observational data, we apply a…

Machine Learning · Computer Science 2026-01-28 Jan Tauberschmidt , Sophie Fellenz , Sebastian J. Vollmer , Andrew B. Duncan

The application of principles of thermodynamics and statistical mechanics to economic systems is considered in a broad historical perspective, extending from prehistoric times to the present day. The hypothesis of maximum entropy production…

Statistical Mechanics · Physics 2007-05-23 Alastair D. Jenkins

Equilibrium Propagation (EP) is a physics-inspired learning algorithm that uses stationary states of a dynamical system both for inference and learning. In its original formulation it is limited to conservative systems, $\textit{i.e.}$ to…

Machine Learning · Computer Science 2026-02-04 Antonino Emanuele Scurria , Dimitri Vanden Abeele , Bortolo Matteo Mognetti , Serge Massar

One's ability to learn a generative model of the world without supervision depends on the extent to which one can construct abstract knowledge representations that generalize across experiences. To this end, capturing an accurate…

Machine Learning · Computer Science 2021-10-28 Zahra Sheikhbahaee , Dongshu Luo , Blake VanBerlo , S. Alex Yun , Adam Safron , Jesse Hoey

The Joint-Embedding Predictive Architecture (JEPA) is often seen as a non-generative alternative to likelihood-based self-supervised learning, emphasizing prediction in representation space rather than reconstruction in observation space.…

Machine Learning · Computer Science 2026-03-23 Moritz Gögl , Christopher Yau

In materials science, the challenge of rapid prototyping materials with desired properties often involves extensive experimentation to find suitable microstructures. Additionally, finding microstructures for given properties is typically an…

Machine Learning · Computer Science 2024-05-22 Sébastien Bompas , Stefan Sandfeld

Generative diffusion models apply the concept of Langevin dynamics in physics to machine leaning, attracting a lot of interests from engineering, statistics and physics, but a complete picture about inherent mechanisms is still lacking. In…

Statistical Mechanics · Physics 2025-01-07 Zhendong Yu , Haiping Huang

We consider the application of deep generative models in propagating uncertainty through complex physical systems. Specifically, we put forth an implicit variational inference formulation that constrains the generative model output to…

Machine Learning · Statistics 2018-12-11 Yibo Yang , Paris Perdikaris

Statistical physics aims to describe properties of macroscale systems in terms of distributions of their microscale agents. Its central tool is the maximization of entropy, a variational principle. We review the history of this principle,…

Statistical Mechanics · Physics 2023-10-11 Jonathan Asher Pachter , Ying-Jen Yang , Ken A. Dill